2-[2-methyl-3-(3-methylcyclobutyl)propoxy]-5-(trifluoromethyl)pyridine;2-methyl-5-phenyl-4-prop-1-en-2-yl-1,3-thiazole

C28H33F3N2OS — CID 142536164

IUPAC2-[2-methyl-3-(3-methylcyclobutyl)propoxy]-5-(trifluoromethyl)pyridine;2-methyl-5-phenyl-4-prop-1-en-2-yl-1,3-thiazole
SMILESC=C(C)c1nc(C)sc1-c1ccccc1.CC(COc1ccc(C(F)(F)F)cn1)CC1CC(C)C1
InChIInChI=1S/C15H20F3NO.C13H13NS/c1-10-5-12(6-10)7-11(2)9-20-14-4-3-13(8-19-14)15(16,17)18;1-9(2)12-13(15-10(3)14-12)11-7-5-4-6-8-11/h3-4,8,10-12H,5-7,9H2,1-2H3;4-8H,1H2,2-3H3
InChIKeyKVISOOWROGCZML-UHFFFAOYSA-N
MW502.65 g/mol
LogP8.70
Rot. Bonds7

About 2-[2-methyl-3-(3-methylcyclobutyl)propoxy]-5-(trifluoromethyl)pyridine;2-methyl-5-phenyl-4-prop-1-en-2-yl-1,3-thiazole

2-[2-methyl-3-(3-methylcyclobutyl)propoxy]-5-(trifluoromethyl)pyridine;2-methyl-5-phenyl-4-prop-1-en-2-yl-1,3-thiazole (PubChem CID 142536164) has the molecular formula C28H33F3N2OS and a molecular weight of 502.65 g/mol. Its IUPAC name is 2-[2-methyl-3-(3-methylcyclobutyl)propoxy]-5-(trifluoromethyl)pyridine;2-methyl-5-phenyl-4-prop-1-en-2-yl-1,3-thiazole.

Molecular Properties

Compound Name2-[2-methyl-3-(3-methylcyclobutyl)propoxy]-5-(trifluoromethyl)pyridine;2-methyl-5-phenyl-4-prop-1-en-2-yl-1,3-thiazole
PubChem CID142536164
Molecular FormulaC28H33F3N2OS
Molecular Weight502.65 g/mol
Exact Mass502.23
IUPAC Name2-[2-methyl-3-(3-methylcyclobutyl)propoxy]-5-(trifluoromethyl)pyridine;2-methyl-5-phenyl-4-prop-1-en-2-yl-1,3-thiazole
SMILESC=C(C)c1nc(C)sc1-c1ccccc1.CC(COc1ccc(C(F)(F)F)cn1)CC1CC(C)C1
InChIInChI=1S/C15H20F3NO.C13H13NS/c1-10-5-12(6-10)7-11(2)9-20-14-4-3-13(8-19-14)15(16,17)18;1-9(2)12-13(15-10(3)14-12)11-7-5-4-6-8-11/h3-4,8,10-12H,5-7,9H2,1-2H3;4-8H,1H2,2-3H3
InChIKeyKVISOOWROGCZML-UHFFFAOYSA-N
XLogP8.70
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.65
LogP ≤ 58.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-Methoxy-4-pyridinyl)-4-pyridin-3-yl-1,3-thiazole
CID 57384103
4-[4-(3-Methoxyphenyl)-1,3-thiazol-2-yl]-2-propylpyridine
CID 7680155
4-[4-(2-Methoxyphenyl)-1,3-thiazol-2-yl]-2-propylpyridine
CID 8057056
3-(4-Methoxyphenyl)-5-[(2-methyl-4-thiazolyl)ethynyl]pyridine
CID 11673933
2-(2-Methoxyphenyl)-5-[(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridine
CID 16662929
2-Methyl-4-[2-[6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]ethynyl]-1,3-thiazole
CID 16663133
4-(4-Methoxy-3-methylphenyl)-2-pyridin-3-yl-1,3-thiazole
CID 885223
N-butyl-N-[3-[4-(2-pyridin-3-yl-1,3-thiazol-4-yl)phenoxy]propyl]butan-1-amine;hydrate;hydrochloride
CID 49860354
4-(6-Methoxy-3-pyridinyl)-2-pyridin-4-yl-1,3-thiazole
CID 57396575
4-(6-Methoxy-3-pyridinyl)-2-pyridin-3-yl-1,3-thiazole
CID 57398353
4-(6-Ethoxy-3-pyridinyl)-2-pyridin-4-yl-1,3-thiazole
CID 57400012
4-(4-Chlorophenyl)-2-[2-(cyclopropylmethoxy)-4-pyridinyl]-1,3-thiazole
CID 118709510

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-3-(3-methylcyclobutyl)propoxy]-5-(trifluoromethyl)pyridine;2-methyl-5-phenyl-4-prop-1-en-2-yl-1,3-thiazole?
The IUPAC name of 2-[2-methyl-3-(3-methylcyclobutyl)propoxy]-5-(trifluoromethyl)pyridine;2-methyl-5-phenyl-4-prop-1-en-2-yl-1,3-thiazole (CID 142536164) is 2-[2-methyl-3-(3-methylcyclobutyl)propoxy]-5-(trifluoromethyl)pyridine;2-methyl-5-phenyl-4-prop-1-en-2-yl-1,3-thiazole.
What is the SMILES notation for 2-[2-methyl-3-(3-methylcyclobutyl)propoxy]-5-(trifluoromethyl)pyridine;2-methyl-5-phenyl-4-prop-1-en-2-yl-1,3-thiazole?
The canonical SMILES for 2-[2-methyl-3-(3-methylcyclobutyl)propoxy]-5-(trifluoromethyl)pyridine;2-methyl-5-phenyl-4-prop-1-en-2-yl-1,3-thiazole is C=C(C)c1nc(C)sc1-c1ccccc1.CC(COc1ccc(C(F)(F)F)cn1)CC1CC(C)C1.
What is the InChIKey of 2-[2-methyl-3-(3-methylcyclobutyl)propoxy]-5-(trifluoromethyl)pyridine;2-methyl-5-phenyl-4-prop-1-en-2-yl-1,3-thiazole?
The InChIKey is KVISOOWROGCZML-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3NO.C13H13NS/c1-10-5-12(6-10)7-11(2)9-20-14-4-3-13(8-19-14)15(16,17)18;1-9(2)12-13(15-10(3)14-12)11-7-5-4-6-8-11/h3-4,8,10-12H,5-7,9H2,1-2H3;4-8H,1H2,2-3H3.
What are the key properties of 2-[2-methyl-3-(3-methylcyclobutyl)propoxy]-5-(trifluoromethyl)pyridine;2-methyl-5-phenyl-4-prop-1-en-2-yl-1,3-thiazole?
2-[2-methyl-3-(3-methylcyclobutyl)propoxy]-5-(trifluoromethyl)pyridine;2-methyl-5-phenyl-4-prop-1-en-2-yl-1,3-thiazole has a molecular weight of 502.65 g/mol, XLogP of 8.70, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-3-(3-methylcyclobutyl)propoxy]-5-(trifluoromethyl)pyridine;2-methyl-5-phenyl-4-prop-1-en-2-yl-1,3-thiazole is sourced from PubChem (CID 142536164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).